5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid

C20H15NO9 — CID 16755866

IUPAC5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)C(=O)Nc1ccc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)cc1
InChIInChI=1S/C20H15NO9/c22-13-7-12(8-15-17(13)14(23)9-16(30-15)19(25)26)29-6-5-10-1-3-11(4-2-10)21-18(24)20(27)28/h1-4,7-9,22H,5-6H2,(H,21,24)(H,25,26)(H,27,28)
InChIKeyPMHWARUWSJBSPK-UHFFFAOYSA-N
MW413.34 g/mol
LogP1.84
Rot. Bonds6

About 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid

5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid (PubChem CID 16755866) has the molecular formula C20H15NO9 and a molecular weight of 413.34 g/mol. Its IUPAC name is 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid
PubChem CID16755866
Molecular FormulaC20H15NO9
Molecular Weight413.34 g/mol
Exact Mass413.07
IUPAC Name5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid
SMILESO=C(O)C(=O)Nc1ccc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)cc1
InChIInChI=1S/C20H15NO9/c22-13-7-12(8-15-17(13)14(23)9-16(30-15)19(25)26)29-6-5-10-1-3-11(4-2-10)21-18(24)20(27)28/h1-4,7-9,22H,5-6H2,(H,21,24)(H,25,26)(H,27,28)
InChIKeyPMHWARUWSJBSPK-UHFFFAOYSA-N
XLogP1.84
TPSA163.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid (CID 16755866) is 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid is O=C(O)C(=O)Nc1ccc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)cc1.
What is the InChIKey of 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid?
The InChIKey is PMHWARUWSJBSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO9/c22-13-7-12(8-15-17(13)14(23)9-16(30-15)19(25)26)29-6-5-10-1-3-11(4-2-10)21-18(24)20(27)28/h1-4,7-9,22H,5-6H2,(H,21,24)(H,25,26)(H,27,28).
What are the key properties of 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid?
5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid has a molecular weight of 413.34 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-[2-[4-(oxaloamino)phenyl]ethoxy]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 16755866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).